ergo
density_projection.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
39 #ifndef DENSITY_PROJECTION
40 #define DENSITY_PROJECTION
41 
42 #include "basisinfo.h"
43 #include "matrix_typedefs.h"
44 #include "GetDensFromFock.h"
45 
66 int load_density_and_project_full(const char *densityFileName,
67  int noOfDensityMatrices,
68  const IntegralInfo* integralInfo,
69  const BasisInfoStruct & basisInfo,
70  ergo_real** densityMatrixList,
71  int do_purification,
72  const int* noOfElectronsList,
73  ergo_real electronic_temperature);
74 
75 
110 int
112  const char *densityFileName,
113  int noOfDensityMatrices,
114  const IntegralInfo* integralInfo,
115  const BasisInfoStruct & basisInfo,
116  symmMatrix & S_symm,
117  symmMatrix** densityMatrixList,
118  const int* noOfElectronsList,
119  mat::SizesAndBlocks matrix_size_block_info,
120  std::vector<int> const & matrixPermutationVec,
121  ergo_real sparse_threshold);
122 
123 
124 
125 
126 #endif /* DENSITY_PROJECTION */
matrix_algebra.h
A few matrix algebra routines for dense matrices.
GetDensFromFock::set_no_occupied_orbs
void set_no_occupied_orbs(int noOfOccupiedOrbs_)
Definition: GetDensFromFock.h:282
GetDensFromFock::set_use_diag_on_error
void set_use_diag_on_error()
Definition: GetDensFromFock.h:386
GetDensFromFock::set_eigvalueErrorLimit
void set_eigvalueErrorLimit(ergo_real eigvalueErrorLimit_)
Set maximum allowed error in eigenvalues of the density matrix.
Definition: GetDensFromFock.h:485
integral_matrix_wrappers.h
Wrapper routines for different parts of the integral code, including conversion of matrices from/to t...
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
GetDensFromFock::set_SCF_step
void set_SCF_step(int step)
Definition: GetDensFromFock.h:212
memorymanag.h
Memory allocation/deallocation routines.
ddf_load_density
int ddf_load_density(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, ergo_real **densityMatrix)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1125
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real
double ergo_real
Definition: realtype.h:69
symmMatrix
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
compute_R_matrix_sparse
int compute_R_matrix_sparse(const BasisInfoStruct &basisInfo_A, const BasisInfoStruct &basisInfo_B, normalMatrix &result_R, ergo_real sparse_threshold, std::vector< int > const &matrixPermutationVec_A, std::vector< int > const &matrixPermutationVec_B)
compute_R_matrix_sparse computes the overlap matrix between two different basis sets.
Definition: integral_matrix_wrappers.cc:446
integrals_general.h
General functionality related to computation of integrals involving Gaussian basis functions.
BasisInfoStruct
Definition: basisinfo.h:112
ddf_load_density_sparse
int ddf_load_density_sparse(const char *densityFileName, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, int *noOfDensitiesRead, int **rowindList, int **colindList, ergo_real **valuesList, long *nvaluesList)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1196
GetDensFromFock::unset_use_diag_on_error
void unset_use_diag_on_error()
Definition: GetDensFromFock.h:388
normalMatrix
MatrixGeneral< real, matri > normalMatrix
Definition: test_LanczosSeveralLargestEig.cc:71
prepareMatrixSizesAndBlocks
mat::SizesAndBlocks prepareMatrixSizesAndBlocks(int n_basis_functions, int sparse_block_size, int factor1, int factor2, int factor3)
Definition: matrix_utilities.cc:47
GetDensFromFock::get_dens_from_fock
int get_dens_from_fock(symmMatrix &Finput, symmMatrix &resultDens, symmMatrix &F_ort_prev)
Choose which method to use for computing the density matrix from Fock matrix.
Definition: GetDensFromFock.cc:76
ergo_new
#define ergo_new(cnt, type)
Definition: memorymanag.h:43
getMatrixPermutation
void getMatrixPermutation(const BasisInfoStruct &basisInfo, int sparse_block_size, int factor1, int factor2, int factor3, std::vector< int > &permutation, std::vector< int > &inversePermutation)
Definition: matrix_utilities.cc:187
load_density_and_project_sparse
int load_density_and_project_sparse(GetDensFromFock &DensFromFock, const char *densityFileName, int noOfDensityMatrices, const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, symmMatrix &S_symm, symmMatrix **densityMatrixList, const int *noOfElectronsList, mat::SizesAndBlocks matrix_size_block_info, std::vector< int > const &matrixPermutationVec, ergo_real sparse_threshold)
load_density_and_project_sparse loads one or two density matrices (depending on value of noOfDensityM...
Definition: density_projection.cc:123
GetDensFromFock::get_eigvalueErrorLimit
ergo_real get_eigvalueErrorLimit() const
Definition: GetDensFromFock.h:546
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
load_density_and_project_full
int load_density_and_project_full(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, ergo_real **densityMatrixList, int do_purification, const int *noOfElectronsList, ergo_real electronic_temperature)
load_density_and_project_full loads one or two density matrices (depending on value of noOfDensityMat...
Definition: density_projection.cc:61
matrix_utilities.h
Utilities related to the hierarchical matrix library (HML), including functions for setting up permut...
GetDensFromFock.h
Routines for getting density matrix from a given Fock matrix.
compute_overlap_matrix
int compute_overlap_matrix(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, ergo_real *result)
Definition: operator_matrix.cc:324
LOG_AREA_UNDEFINED
#define LOG_AREA_UNDEFINED
Definition: output.h:56
Util::TimeMeter::print
void print(int area, const char *routine)
Definition: utilities.h:111
mat::transpose
Xtrans< TX > transpose(TX const &A)
Transposition.
Definition: matrix_proxy.h:131
utilities.h
Basic OS access utilities.
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
GetDensFromFock::set_generate_figures
void set_generate_figures(std::string str="")
Plot figures from the recursive expansion.
Definition: GetDensFromFock.h:220
matrix_typedefs.h
Header file with typedefs for matrix and vector types. The levels of hierarchic matrices are defined ...
basisinfo.h
Code for setting up basis functions starting from shells.
GetDensFromFock::get_use_diag_on_error
int get_use_diag_on_error() const
Definition: GetDensFromFock.h:384
density_description_file.h
An interface file for writing and reading density matrices to/from a file, including basis set inform...
output_current_memory_usage
void output_current_memory_usage(int logArea, const char *contextString)
Definition: output.cc:186
operator_matrix.h
Functions for computing the matrix of a dipole/quadrupole/etc operator. Full and sparse versions.
GetDensFromFock::unset_generate_figures
void unset_generate_figures()
Do not plot figures from the recursive expansion.
Definition: GetDensFromFock.h:232
mat::SizesAndBlocks
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:45
load_density_and_project_full
int load_density_and_project_full(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, ergo_real **densityMatrixList, int do_purification, const int *noOfElectronsList, ergo_real electronic_temperature)
load_density_and_project_full loads one or two density matrices (depending on value of noOfDensityMat...
Definition: density_projection.cc:61
density_projection.h
Functionality for preparing a starting guess density matrix given a previous density matrix....
GetDensFromFock::clean_eigs_intervals
void clean_eigs_intervals()
Set bounds for HOMO and LUMO eigenvalues to -/+ inf, thus remove any known bounds.
Definition: GetDensFromFock.h:196
GetDensFromFock::get_puri_eig_acc_factor_for_guess
ergo_real get_puri_eig_acc_factor_for_guess() const
Definition: GetDensFromFock.h:550
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
densfromf_full.h
Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonali...
GetDensFromFock
GetDensFromFock class containing parameters and functions for computing density matrix.
Definition: GetDensFromFock.h:57
load_density_and_project_sparse
int load_density_and_project_sparse(GetDensFromFock &DensFromFock, const char *densityFileName, int noOfDensityMatrices, const IntegralInfo *integralInfo, const BasisInfoStruct &basisInfo, symmMatrix &S_symm, symmMatrix **densityMatrixList, const int *noOfElectronsList, mat::SizesAndBlocks matrix_size_block_info, std::vector< int > const &matrixPermutationVec, ergo_real sparse_threshold)
load_density_and_project_sparse loads one or two density matrices (depending on value of noOfDensityM...
Definition: density_projection.cc:123
Util::TimeMeter
Time-measuring class.
Definition: utilities.h:80
output.h
Functionality for writing output messages to a text file.